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State	Conformation	minimum conformation	conformer description	state description
1	1	no	D*H	¹Σ_G
1	2	yes	C2V	¹A₁

	hartrees
Energy at 0K	-722.735670
Energy at 298.15K
HF Energy	-722.735670
Nuclear repulsion energy	90.707119

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	Σ_g	281	269	0.00	186.16	0.08	0.15
2	Σ_u	429	411	111.63	0.00	0.00	0.00
3	Π_u	34i	32i	66.05	0.00	0.00	0.00
3	Π_u	34i	32i	66.05	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.000
Na2	0.000	0.000	2.406
Na3	0.000	0.000	-2.406

	S1	Na2	Na3
S1		2.4065	2.4065
Na2	2.4065		4.8130
Na3	2.4065	4.8130

All results from a given calculation for Na₂S (Sodium sulfide)

using model chemistry: B3PW91/6-311+G(3df,2p)

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-722.736560
Energy at 298.15K
HF Energy	-722.736560
Nuclear repulsion energy	91.499880

Number	Element	Mulliken
1	S	-0.244
2	Na	0.122
3	Na	0.122

<r²>	136.391
(<r²>)^1/2	11.679

	S1	Na2	Na3
S1		2.4245	2.4245
Na2	2.4245		4.3642
Na3	2.4245	4.3642

Number	Element	Mulliken
1	S	-0.430
2	Na	0.215
3	Na	0.215

All results from a given calculation for Na2S (Sodium sulfide)

using model chemistry: B3PW91/6-311+G(3df,2p)

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

All results from a given calculation for Na₂S (Sodium sulfide)